2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone

C6H3BrF4O3 — CID 22496362

IUPAC2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone
SMILESO=C(CBr)C1=COC(F)(F)C(F)(F)O1
InChIInChI=1S/C6H3BrF4O3/c7-1-3(12)4-2-13-5(8,9)6(10,11)14-4/h2H,1H2
InChIKeyFNBHXFBVNUXWFH-UHFFFAOYSA-N
MW278.98 g/mol
LogP2.02
Rot. Bonds2

About 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone

2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone (PubChem CID 22496362) has the molecular formula C6H3BrF4O3 and a molecular weight of 278.98 g/mol. Its IUPAC name is 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone
PubChem CID22496362
Molecular FormulaC6H3BrF4O3
Molecular Weight278.98 g/mol
Exact Mass277.92
IUPAC Name2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone
SMILESO=C(CBr)C1=COC(F)(F)C(F)(F)O1
InChIInChI=1S/C6H3BrF4O3/c7-1-3(12)4-2-13-5(8,9)6(10,11)14-4/h2H,1H2
InChIKeyFNBHXFBVNUXWFH-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.98
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone (CID 22496362) is 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone is O=C(CBr)C1=COC(F)(F)C(F)(F)O1.
What is the InChIKey of 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone?
The InChIKey is FNBHXFBVNUXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF4O3/c7-1-3(12)4-2-13-5(8,9)6(10,11)14-4/h2H,1H2.
What are the key properties of 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone?
2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone has a molecular weight of 278.98 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5,5,6,6-tetrafluoro-1,4-dioxin-2-yl)ethanone is sourced from PubChem (CID 22496362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).